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[(S)-Ahpc][(R)-ahpc] (1R,2R)-chda [(S)-(4-acetyl-5-hydroxy[2.2]phracyclophane)-(R)-(4-acetyl-5-hydroxy[2.2]phracyclophane) (1R,2R)cyclohexanediamine]

View entire compound with spectra: 1 FTIR, and 1 MS (GC)

[(S)-Ahpc][(R)-ahpc] (1R,2R)-chda [(S)-(4-acetyl-5-hydroxy[2.2]phracyclophane)-(R)-(4-acetyl-5-hydroxy[2.2]phracyclophane) (1R,2R)cyclohexanediamine]
SpectraBase Compound ID Adu5cQJ55nH
InChI InChI=1S/C42H46N2O2/c1-27(39-33-17-13-29-7-5-9-31(25-29)15-19-35(23-21-33)41(39)45)43-37-11-3-4-12-38(37)44-28(2)40-34-18-14-30-8-6-10-32(26-30)16-20-36(24-22-34)42(40)46/h5-10,21-26,37-38,45-46H,3-4,11-20H2,1-2H3/b43-27+,44-28+/t37-,38-/m1/s1
InChIKey DMQHCEYBFSQDNI-MCXRQJTPSA-N
Mol Weight 610.8 g/mol
Molecular Formula C42H46N2O2
Exact Mass 610.355929 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 1ADlD0lw0hj
Name [(S)-Ahpc][(R)-ahpc] (1R,2R)-chda [(S)-(4-acetyl-5-hydroxy[2.2]phracyclophane)-(R)-(4-acetyl-5-hydroxy[2.2]phracyclophane) (1R,2R)cyclohexanediamine]
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 610.355928727 u
Formula C42H46N2O2
InChI InChI=1S/C42H46N2O2/c1-27(39-33-17-13-29-7-5-9-31(25-29)15-19-35(23-21-33)41(39)45)43-37-11-3-4-12-38(37)44-28(2)40-34-18-14-30-8-6-10-32(26-30)16-20-36(24-22-34)42(40)46/h5-10,21-26,37-38,45-46H,3-4,11-20H2,1-2H3/b43-27+,44-28+/t37-,38-/m1/s1
InChIKey DMQHCEYBFSQDNI-MCXRQJTPSA-N
Molecular Weight 610.842 g/mol
SMILES C=1(\C(=N\[C@]2([C@](\N=C\(C=3C(=C4CCC=5C=CC=C(C5)CCC3C=C4)O)C)(CCCC2)[H])[H])C)C(=C2CCC=3C=CC=C(C3)CCC1C=C2)O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.889517